Ligand profile

ZINC13434873

Virtual-screening candidate from ZINC.

Bound to: KP13_00998 — hypothetical protein

Via homolog UniProt P76491 Formula C₁₀H₁₅N₅O₉P₂
Tanimoto 0.85
Mol. weight 411.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13434873
UniProt (similar protein)
P76491
Tanimoto
0.849
Target protein
KP13_00998

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 411.20 Da
LogP (Crippen) -0.72
H-bond donors 5
H-bond acceptors 11
TPSA 212.37 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.50
Formula C₁₀H₁₅N₅O₉P₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 212.4
  • −1 ≤ LogP ≤ 5 -0.72
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 411.2
  • LogP ≤ 5 -0.72
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 212.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O1
InChI 
InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6-,7-/m0/s1
InChIKey 
DAEAPNUQQAICNR-ACZMJKKPSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Query
D5M
Homolog
P76491

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00998.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)